3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide

C13H16BrNO3S — CID 104852729

IUPAC3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H16BrNO3S/c1-9-5-10(7-11(14)6-9)13(16)15-12-3-2-4-19(17,18)8-12/h5-7,12H,2-4,8H2,1H3,(H,15,16)
InChIKeyHQSLBLTVOZBOLH-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.06
Rot. Bonds2

About 3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide

3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide (PubChem CID 104852729) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
PubChem CID104852729
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H16BrNO3S/c1-9-5-10(7-11(14)6-9)13(16)15-12-3-2-4-19(17,18)8-12/h5-7,12H,2-4,8H2,1H3,(H,15,16)
InChIKeyHQSLBLTVOZBOLH-UHFFFAOYSA-N
XLogP2.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
CID 95264332
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
3-bromo-5-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110411834
N-(4-aminocyclohexyl)-3-bromo-5-methylbenzamide
CID 104850911
3-bromo-5-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 104852532
3-bromo-N-(4-ethylcyclohexyl)-5-methylbenzamide
CID 113460730
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
3-bromo-N-(1-ethylpiperidin-3-yl)-5-methylbenzamide
CID 113460717
N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
CID 63921974
3-bromo-N-[(1S,2R)-2-hydroxycyclopentyl]-5-methylbenzamide
CID 99636900
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
CID 46560159

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide (CID 104852729) is 3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NC2CCCS(=O)(=O)C2)c1.
What is the InChIKey of 3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide?
The InChIKey is HQSLBLTVOZBOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9-5-10(7-11(14)6-9)13(16)15-12-3-2-4-19(17,18)8-12/h5-7,12H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide?
3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide has a molecular weight of 346.25 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide is sourced from PubChem (CID 104852729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).